کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591679 | 1507017 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectra of phthalazine by density functional theory calculations and assignment of its metal complexes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The molecular geometry and vibrational frequencies of phthalazine (=Ph) in the ground state have been calculated by using density functional methods (B3LYP and BLYP and B3PW91) with 6-31G (d) as the basis set. The optimized geometric parameters obtained by using DFT/6-31G (d) basis set show the best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of phthalazine and calculated results by density functional methods indicates that these methods give good results for molecular vibrational problems. Complexes of the type Zn (ph)2 Cl2, Zn (ph)2 Br2, Cd (ph) Br2 and Co (ph) Cl2 have been studied 4000-400Â cmâ1 region and assignment of all the observed bands were made. The analysis of the infrared spectra indicates that there are some structure-spectra correlations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 171-178
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 171-178
نویسندگان
M. Kurt, Å. Yurdakul,